4LV2
AmpC beta-lactamase in complex with [1-(6-chloropyrimidin-4-yl)-1H-pyrazol-4-yl] boronic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 80 |
| Detector technology | CCD |
| Collection date | 2013-04-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.11587 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 117.670, 78.140, 97.250 |
| Unit cell angles | 90.00, 116.28, 90.00 |
Refinement procedure
| Resolution | 45.578 - 1.650 |
| R-factor | 0.173 |
| Rwork | 0.172 |
| R-free | 0.19250 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ke4 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.474 |
| Data scaling software | XSCALE |
| Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.690 | |
| High resolution limit [Å] | 1.650 | 7.380 | 1.650 |
| Rmerge | 0.056 | 0.027 | 0.753 |
| Number of reflections | 94603 | 1023 | 6773 |
| <I/σ(I)> | 14.77 | 34.35 | 2.08 |
| Completeness [%] | 99.5 | 91.2 | 96.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.8 | 293 | 1.7 M POTASSIUM PHOSPHATE, pH 8.8, vapor diffusion, hanging drop, temperature 293K |
